N-[3-(dimethyl-1,3-thiazol-2-yl)propyl]-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase编号: 773273
• 分子式: C13H16N4O3S
• 平均质量: 308.35614
• 单一同位素质量: 308.09431139
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1)C(=O)NCCCc1nc(c(s1)C)C
• Canonical SMILES: O=c1[nH]cc(c(=O)[nH]1)C(=O)NCCCc1sc(c(n1)C)C
• InChI: InChI=1S/C13H16N4O3S/c1-7-8(2)21-10(16-7)4-3-5-14-11(18)9-6-15-13(20)17-12(9)19/h6H,3-5H2,1-2H3,(H,14,18)(H2,15,17,19,20)
• InChIKey: FNNOSEMIJJDKJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethyl-1,3-thiazol-2-yl)propyl]-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC传统名: N-[3-(dimethyl-1,3-thiazol-2-yl)propyl]-2,4-dioxo-1,3-dihydropyrimidine-5-carboxamide
• 别名: N-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.974778
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.093358316
• LogD (pH = 7.4): -0.103271075
• Log P: -0.091977194
• 摩尔折射率: 77.0127 cm^3
• 极化性: 29.155666 Å^3
• 极化表面积: 100.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.44
• LOG S: -1.82
• 极化表面积: 107.71 Å^2
• 可自由旋转的化学键: 5